N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine

C14H21BrN2O — CID 55142004

IUPACN-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNCCOc1cccc(Br)c1)C1CC1
InChIInChI=1S/C14H21BrN2O/c1-17(13-5-6-13)9-7-16-8-10-18-14-4-2-3-12(15)11-14/h2-4,11,13,16H,5-10H2,1H3
InChIKeyYLOLMJOQNLEOGA-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.51
Rot. Bonds8

About N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine

N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine (PubChem CID 55142004) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
PubChem CID55142004
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNCCOc1cccc(Br)c1)C1CC1
InChIInChI=1S/C14H21BrN2O/c1-17(13-5-6-13)9-7-16-8-10-18-14-4-2-3-12(15)11-14/h2-4,11,13,16H,5-10H2,1H3
InChIKeyYLOLMJOQNLEOGA-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine (CID 55142004) is N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine is CN(CCNCCOc1cccc(Br)c1)C1CC1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The InChIKey is YLOLMJOQNLEOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17(13-5-6-13)9-7-16-8-10-18-14-4-2-3-12(15)11-14/h2-4,11,13,16H,5-10H2,1H3.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine?
N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine has a molecular weight of 313.24 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 55142004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).